Structure of PDB 6thw Chain B Binding Site BS01

Receptor Information
>6thw Chain B (length=281) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVK
KLADITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMP
NGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSAN
ILLDEAFTAKISDFGLARASIVGTTAYMAPEALRGEITPKSDIYSFGVVL
LEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVE
AMYSVASQCLHEKKNKRPDIKKVQQLLQEMT
Ligand information
Ligand IDNBK
InChIInChI=1S/C25H28FN9O/c1-15-27-11-16(12-28-15)21-19(26)10-20-22(32-21)23(36-25(2)6-7-25)33-24(31-20)30-17-13-29-35(14-17)18-4-8-34(3)9-5-18/h10-14,18H,4-9H2,1-3H3,(H,30,31,33)
InChIKeySZURKEABSBIIMJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCC(CC1)n2cc(Nc3nc(OC4(C)CC4)c5nc(c(F)cc5n3)c6cnc(C)nc6)cn2
OpenEye OEToolkits 2.0.7Cc1ncc(cn1)c2c(cc3c(n2)c(nc(n3)Nc4cnn(c4)C5CCN(CC5)C)OC6(CC6)C)F
FormulaC25 H28 F N9 O
Name7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine
ChEMBLCHEMBL5288931
DrugBank
ZINC
PDB chain6thw Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6thw Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		I185 M192 G193 V200 A211 K213 Y262 Y264 M265 P266 G268 R273 T280 L318 S328
Binding residue
(residue number reindexed from 1)		I22 M29 G30 V37 A48 K50 Y96 Y98 M99 P100 G102 R107 T114 L152 S162
Annotation score1
Binding affinityMOAD: ic50=0.003uM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 K313 A315 N316 D329 T351
Catalytic site (residue number reindexed from 1) D145 K147 A149 N150 D163 T174
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007165 signal transduction

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6thw, PDBe:6thw, PDBj:6thw
PDBsum6thw
PubMed33091850
UniProtQ9NWZ3|IRAK4_HUMAN Interleukin-1 receptor-associated kinase 4 (Gene Name=IRAK4)

[Back to BioLiP]